tetraconazole_CONF164_water

Title:	tetraconazole_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206006
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF164_water
Cl	-1.340510	0.923974	-3.087957
Cl	-2.850024	3.462167	1.363660
F	2.480134	-0.071151	1.515386
F	3.877412	-1.286331	0.409649
F	4.765885	1.220388	0.906061
F	3.032869	2.079735	-0.107882
O	2.115334	-0.427272	-0.660946
N	-1.580843	-2.810392	-0.133388
N	-0.893114	-3.512405	0.772592
N	-2.899013	-2.928393	1.591598
C	-0.043934	-1.195782	-1.251480
C	-0.993914	-2.393335	-1.383405
C	1.259117	-1.575870	-0.566785
C	-0.730413	-0.017328	-0.608437
C	-1.347529	0.984195	-1.354696
C	-0.819262	0.092956	0.777992
C	3.033523	-0.229840	0.285956
C	-1.997921	2.058321	-0.765895
C	-1.468311	1.145295	1.398591
C	-2.761954	-2.460626	0.374285
C	-2.047661	2.127544	0.614478
C	3.854890	1.008036	-0.069760
C	-1.724656	-3.555472	1.782141
H	0.217711	-0.941998	-2.280713
H	-1.810361	-2.134974	-2.056255
H	-0.470983	-3.242013	-1.822525
H	1.115869	-1.884484	0.468501
H	1.718676	-2.409601	-1.100722
H	-0.373273	-0.661812	1.412212
H	-2.456021	2.823730	-1.376308
H	-1.514151	1.193625	2.477208
H	-3.489880	-1.886996	-0.177250
H	4.363492	0.901443	-1.028063
H	-1.474406	-4.072934	2.694797

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.734321
Cl2	C21	1.728085
F3	C17	1.357542
F4	C17	1.357800
F5	C22	1.351751
F6	C22	1.351189
O7	C13	1.435706
O7	C17	1.333669
N8	C12	1.442555
N8	N9	1.336635
N8	C20	1.332326
N9	C23	1.308628
N10	C23	1.344860
N10	C20	1.311275
C11	C12	1.534275
C11	C13	1.520268
C11	C14	1.507817
C11	H24	1.091872
C12	H26	1.089283
C12	H25	1.089065
C13	H28	1.091508
C13	H27	1.089761
C14	C16	1.393643
C14	C15	1.393120
C15	C18	1.386882
C16	C19	1.383411
C16	H29	1.082042
C17	C22	1.527585
C18	C21	1.383002
C18	H30	1.080884
C19	C21	1.383941
C19	H31	1.080672
C20	H32	1.078480
C22	H33	1.090130
C23	H34	1.078579

Solvation input


CPCM Dielectric	-0.03118271Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43315844	Eh
Nuclear Repulsion	2381.90999695	Eh
Electronic Energy	-4443.34315539	Eh
One Electron Energy	-7575.82966360	Eh
Two Electron Energy	3132.48650821	Eh
Potential Energy	-4117.31705154	Eh
Kinetic Energy	2055.88389310	Eh
Virial Ratio	2.00269921
Dispersion correction	-0.019726792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.46102	11.49804	0.03701
y	-19.24982	18.39422	-0.85560
z	-2.81501	0.66169	-2.15331
μ [Debye]			5.89028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43315844	Eh
Final Single Point Energy	-2061.45288523
CPCM Dielectric	-0.03118271	Eh
Nuclear Repulsion	2381.90999695	Eh
Dispersion correction	-0.019726792	Eh

Report data

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